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DPA-2: a large atomic model as a multi-task learner

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arXiv 2023年

作者： Zhang, Duo Liu, Xinzijian Zhang, Xiangyu Zhang, Chengqian Cai, Chun Bi, Hangrui Du, Yiming Qin, Xuejian Peng, Anyang Huang, Jiameng Li, Bowen Shan, Yifan Zeng, Jinzhe Zhang, Yuzhi Liu, Siyuan Li, Yifan Chang, Junhan Wang, Xinyan Zhou, Shuo Liu, Jianchuan Luo, Xiaoshan Wang, Zhenyu Jiang, Wanrun Wu, Jing Yang, Yudi Yang, Jiyuan Yang, Manyi Gong, Fu-Qiang Zhang, Linshuang Shi, Mengchao Dai, Fu-Zhi York, Darrin M. Liu, Shi Zhu, Tong Zhong, Zhicheng Lv, Jian Cheng, Jun Jia, Weile Chen, Mohan Ke, Guolin Weinan, E. Zhang, Linfeng Wang, Han AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China CAS Key Laboratory of Magnetic Materials and Devices Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of Sciences Ningbo315201 China School of Electronics Engineering and Computer Science Peking University Beijing100871 China Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development School of Chemistry and Molecular Engineering East China Normal University Shanghai200062 China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States Department of Chemistry Princeton University PrincetonNJ08540 United States College of Chemistry and Molecular Engineering Peking University Beijing100871 China Yuanpei College Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China Key Laboratory for Quantum Materials of Zhejiang Province Department of Physics School of Science Westlake University Zhejiang Hangzhou310030 China Atomistic Simulations Italia

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research. Copyright © 2023, The Authors. All rights reserved.

关键词： Multi-task learning

Inclusive jet and hadron suppression in a multistage approach

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arXiv 2022年

作者： Kumar, A. Tachibana, Y. Sirimanna, C. Vujanovic, G. Cao, S. Majumder, A. Chen, Y. Du, L. Ehlers, R. Everett, D. Fan, W. He, Y. Mulligan, J. Park, C. Angerami, A. Arora, R. Bass, S.A. Dai, T. Elfner, H. Fries, R.J. Gale, C. Garza, F. Heffernan, M. Heinz, U. Jacak, B.V. Jacobs, P.M. Jeon, S. Kauder, K. Kasper, L. Ke, W. Kelsey, M. Kim, B. Kordell, M. Latessa, J. Lee, Y.-J. Liyanage, D. Lopez, A. Luzum, M. Mak, S. Mankolli, A. Martin, C. Mehryar, H. Mengel, T. Nattrass, C. Oliinychenko, D. Paquet, J.-F. Putschke, J.H. Roland, G. Schenke, B. Schwiebert, L. Sengupta, A. Shen, C. Silva, A. Soeder, D. Soltz, R.A. Staudenmaier, J. Strickland, M. Velkovska, J. Wang, X.-N. Wolpert, R.L. Department of Physics McGill University MontréalQCH3A2T8 Canada Department of Physics and Astronomy Wayne State University DetroitMI48201 United States Akita International University Yuwa Akita City010-1292 Japan Department of Physics University of Regina ReginaSKS4S 0A2 Canada Institute of Frontier and Interdisciplinary Science Shandong University Shandong Qingdao266237 China Laboratory for Nuclear Science Massachusetts Institute of Technology CambridgeMA02139 United States Department of Physics Massachusetts Institute of Technology CambridgeMA02139 United States Department of Physics and Astronomy University of Tennessee KnoxvilleTN37996 United States Physics Division Oak Ridge National Laboratory Oak RidgeTN37830 United States Department of Physics The Ohio State University ColumbusOH43210 United States Department of Physics Duke University DurhamNC27708 United States Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University Guangzhou510006 China Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University Guangzhou510006 China Department of Physics University of California BerkeleyCA94270 United States Nuclear Science Division Lawrence Berkeley National Laboratory BerkeleyCA94270 United States Lawrence Livermore National Laboratory LivermoreCA94550 United States Research Computing Group University Technology Solutions The University of Texas at San Antonio San AntonioTX78249 United States GSI Helmholtzzentrum für Schwerionenforschung Darmstadt64291 Germany Institute for Theoretical Physics Goethe University Frankfurt am Main60438 Germany Frankfurt Institute for Advanced Studies Frankfurt am Main60438 Germany Cyclotron Institute Texas A&M University College StationTX77843 United States Department of Physics and Astronomy Texas A&M University College StationTX77843 United States Department

We present a new study of jet interactions in the quark-gluon plasma created in high-energy heavy-ion collisions, using a multistage event generator within the jetscape framework. We focus on medium-induced modifications in the rate of inclusive jets and high transverse momentum (high-pT) hadrons. Scattering-induced jet energy loss is calculated in two stages: A high virtuality stage based on the matter model, in which scattering of highly virtual partons modifies the vacuum radiation pattern, and a second stage at lower jet virtuality based on the lbt model, in which leading partons gain and lose virtuality by scattering and radiation. Coherence effects that reduce the medium-induced emission rate in the matter phase are also included. The trento model is used for initial conditions, and the (2+1)dimensional vishnu model is used for viscous hydrodynamic evolution. Jet interactions with the medium are modeled via 2-to-2 scattering with Debye screened potentials, in which the recoiling partons are tracked, hadronized, and included in the jet clustering. Holes left in the medium are also tracked and subtracted to conserve transverse momentum. Calculations of the nuclear modification factor (RAA) for inclusive jets and high-pT hadrons are compared to experimental measurements at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC). Within this framework, we find that with one extra parameter which codifies the transition between stages of jet modification-along with the typical parameters such as the coupling in the medium, the start and stop criteria etc.-we can describe these data at all energies for central and semicentral collisions without a rescaling of the jet transport coefficient qˆ. Copyright © 2022, The Authors. All rights reserved.

关键词： Hadrons

General-Purpose quantum Circuit Simulator with Projected Entangled-Pair States and the quantum Supremacy Frontier

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Physical Review Letters 2019年第19期123卷 190501-190501页

作者： Chu Guo Yong Liu Min Xiong Shichuan Xue Xiang Fu Anqi Huang Xiaogang Qiang Ping Xu Junhua Liu Shenggen Zheng He-Liang Huang Mingtang Deng Dario Poletti Wan-Su Bao Junjie Wu Henan Key Laboratory of Quantum Information and Cryptography IEU Zhengzhou 450001 China Institute for Quantum Information & State Key Laboratory of High Performance Computing College of Computer National University of Defense Technology Changsha 410073 China Information Systems Technology and Design Singapore University of Technology and Design 8 Somapah Road 487372 Singapore Quantum Intelligence Lab (QI-Lab) Supremacy Future Technologies (SFT) Guangzhou 511340 China Center for Quantum Computing Peng Cheng Laboratory Shenzhen 518055 China Hefei National Laboratory for Physical Sciences at Microscale and Department of Modern Physics University of Science and Technology of China Hefei Anhui 230026 China CAS Centre for Excellence and Synergetic Innovation Centre in Quantum Information and Quantum Physics University of Science and Technology of China Hefei Anhui 230026 China Science and Math Cluster and EPD Pillar Singapore University of Technology and Design 8 Somapah Road 487372 Singapore

Recent advances on quantum computing hardware have pushed quantum computing to the verge of quantum supremacy. Here, we bring together many-body quantum physics and quantum computing by using a method for strongly interacting two-dimensional systems, the projected entangled-pair states, to realize an effective general-purpose simulator of quantum algorithms. The classical computing complexity of this simulator is directly related to the entanglement generation of the underlying quantum circuit rather than the number of qubits or gate operations. We apply our method to study random quantum circuits, which allows us to quantify precisely the memory usage and the time requirements of random quantum circuits. We demonstrate our method by computing one amplitude for a 7×7 lattice of qubits with depth (1+40+1) on the Tianhe-2 supercomputer.

关键词： quantum benchmarking quantum computation quantum simulation Computational complexity Tensor network methods

Characterization of quantum chaos by two-point correlation functions

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Physical Review E 2020年第2期102卷 022213-022213页

作者： Hrant Gharibyan Masanori Hanada Brian Swingle Masaki Tezuka Institute for Quantum Information and Matter Caltech 1200 E California Blvd Pasadena California 91125 USA Stanford Institute for Theoretical Physics Stanford University Stanford California 94305 USA Department of Mathematics University of Surrey Guildford Surrey GU2 7XH United Kingdom School of Physics and Astronomy and STAG Research Centre University of Southampton Southampton SO17 1BJ United Kingdom Department of Physics Brown University 182 Hope Street Providence Rhode Island 02912 USA Condensed Matter Theory Center Maryland Center for Fundamental Physics Joint Center for Quantum Information and Computer Science and Department of Physics University of Maryland College Park Maryland 20742 USA Department of Physics Kyoto University Kyoto 606-8502 Japan

We propose a characterization of quantum many-body chaos: given a collection of simple operators, the set of all possible pair correlations between these operators can be organized into a matrix with a random-matrix-like spectrum. This approach is particularly useful for locally interacting systems, which do not generically show exponential Lyapunov growth of out-of-time-ordered correlators. We demonstrate the validity of this characterization by numerically studying the Sachdev-Ye-Kitaev model and a one-dimensional spin chain with random magnetic field (XXZ model).

关键词： Many-body localization quantum chaos Strongly correlated systems Nonequilibrium Green's function Random matrix theory Sachdev-Ye-Kitaev model

Observing Geometry of quantum States in a Three-Level System

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Physical Review Letters 2020年第15期125卷 150401-150401页

作者： Jie Xie Aonan Zhang Ningping Cao Huichao Xu Kaimin Zheng Yiu-Tung Poon Nung-Sing Sze Ping Xu Bei Zeng Lijian Zhang National Laboratory of Solid State Microstructures Key Laboratory of Intelligent Optical Sensing and Manipulation (Ministry of Education) College of Engineering and Applied Sciences and School of Physics Nanjing University Nanjing 210093 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 China Department of Mathematics & Statistics University of Guelph Guelph N1G 2W1 Ontario Canada Institute for Quantum Computing University of Waterloo Waterloo N2L 3G1 Ontario Canada Department of Mathematics Iowa State University Ames Iowa 50011 USA Department of Applied Mathematics The Hong Kong Polytechnic University 999077 Hong Kong China Institute for Quantum Information & State Key Laboratory of High Performance Computing College of Computer National University of Defense Technology Changsha 410073 China Department of Physics The Hong Kong University of Science and Technology Clear Water Bay Kowloon 999077 Hong Kong China

In quantum mechanics, geometry has been demonstrated as a useful tool for inferring nonclassical behaviors and exotic properties of quantum systems. One standard approach to illustrate the geometry of quantum systems is to project the quantum state space onto the Euclidean space via measurements of observables on the system. Despite the great success of this method in studying two-level quantum systems (qubits) with the celebrated Bloch sphere representation, it is still difficult to reveal the geometry of multidimensional quantum systems. Here we report the first experiment measuring the geometry of such projections beyond the qubit. Specifically, we observe the joint numerical ranges of a triple of observables in a three-level photonic system, providing a complete classification of these ranges. We further show that the geometry of different classes reveals ground-state degeneracies of a Hamiltonian as a linear combination of the observables, which is related to quantum phases in the thermodynamic limit. Our results offer a versatile geometric approach for exploring the properties of higher-dimensional quantum systems.

关键词： Geometric & topological phases quantum foundations quantum measurements quantum phase transitions

The operator Lévy flight: Light cones in chaotic long-range interacting systems

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arXiv 2019年

作者： Zhou, Tianci Xu, Shenglong Chen, Xiao Guo, Andrew Swingle, Brian Kavli Institute for Theoretical Physics University of California Santa BarbaraCA93106 United States Condensed Matter Theory Center Department of Physics University of Maryland College ParkMD20742 United States Department of Physics Center for Theory of Quantum Matter University of Colorado Boulder BoulderCO80309 United States Joint Center for Quantum Information and Computer Science NIST/University of Maryland College ParkMD20742 United States Joint Quantum Institute NIST/University of Maryland College ParkMD20742 United States Condensed Matter Theory Center Maryland Center for Fundamental Physics Joint Center for Quantum Information and Computer Science Department of Physics University of Maryland College ParkMD20742 United States

We propose a generic light cone phase diagram for chaotic long-range r−α interacting systems, where a linear light cone appears for α ≥ d + 1/2 in d dimension. Utilizing the dephasing nature of quantum chaos, we argue that the universal behavior of the squared commutator is described by a stochastic model, for which the exact phase diagram is known. We provide an interpretation in terms of the Lévy flights and show that this suffices to capture the scaling of the squared commutator. We verify these phenomena in numerical computation of a long-range spin chain with up to 200 sites. Copyright © 2019, The Authors. All rights reserved.

关键词： Stochastic systems

Practical security of continuous-variable quantum key distribution with reduced optical attenuation

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Physical Review A 2019年第1期100卷 012313-012313页

作者： Yi Zheng Peng Huang Anqi Huang Jinye Peng Guihua Zeng College of Information Science and Technology Northwest University Xi'an 710127 Shaanxi China State Key Laboratory of Advanced Optical Communication Systems and Networks and Center of Quantum Information Sensing and Processing Shanghai Jiao Tong University Shanghai 200240 China Institute for Quantum Information & State Key Laboratory of High Performance Computing College of Computer National University of Defense Technology Changsha 410073 China Greatwall Quantum Laboratory China Greatwall Technology Changsha 410205 China

In a practical continuous-variable quantum key distribution (CVQKD) system, the optical attenuator can adjust the Gaussian-modulated coherent states and the local oscillator signal to an optimal value for guaranteeing the security of the system and optimizing the performance of the system. However, the performance of the optical attenuator may deteriorate due to the intentional and unintentional damage of the device. In this paper, we investigate the practical security of a CVQKD system with reduced optical attenuation. We find that the secret key rate of the system may be overestimated based on the investigation of parameter estimation under the effects of reduced optical attenuation. This opens a security loophole for Eve to successfully perform an intercept-resend attack in a practical CVQKD system. To close this loophole, we add an optical fuse at Alice's output port and design a scheme to monitor the level of optical attenuation in real time, which can make the secret key rate of the system evaluated precisely. The analysis shows that these countermeasures can effectively resist this potential attack.

关键词： quantum communication quantum cryptography quantum information processing with continuous variables

A quantum algorithm for simulating non-sparse Hamiltonians

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arXiv 2018年

作者： Wang, Chunhao Wossnig, Leonard Institute for Quantum Computing School of Computer Science University of Waterloo Department of Computer Science University College London

We present a quantum algorithm for simulating the dynamics of Hamiltonians that are not necessarily sparse. Our algorithm is based on the assumption that the entries of the Hamiltonian are stored in a data structure that allows for the efficient preparation of states that encode the rows of the Hamiltonian. We use a linear combination of quantum walks to achieve a poly-logarithmic dependence on the precision. The time complexity measured in terms of circuit depth of our algorithm is O(t √ N||H||polylog(N, t||H||, 1/ϵ)), where t is the evolution time, N is the dimension of the system, and ϵ is the error in the final state, which we call precision. Our algorithm can directly be applied as a subroutine for unitary Hamiltonians and solving linear systems, achieving a Õ (√ N) dependence for both applications. Copyright © 2018, The Authors. All rights reserved.

关键词： Hamiltonians

Hadron Spectroscopy in Photoproduction

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arXiv 2022年

作者： Albaladejo, Miguel Bibrzycki, Lukasz Dobbs, Sean Fernández-Ramírez, César Hiller Blin, Astrid N. Mathieu, Vincent Pilloni, Alessandro Stevens, Justin Szczepaniak, Adam P. Winney, Daniel Centro Mixto CSIC-Universidad de Valencia ValenciaE-46071 Spain Pedagogical University of Kraków Kraków30-084 Poland Florida State University TallahasseeFL32306 United States MadridE-28040 Spain Instituto de Ciencias Nucleares Universidad Nacional Autónoma de México Ciudad de México04510 Mexico Institute for Theoretical Physics Tübingen University Tübingen72076 Germany Departament de Física Quàntica i Astrofísica Institut de Ciències del Cosmos Universitat de Barcelona E-08028 Spain Departamento de Física Teórica Universidad Complutense de Madrid IPARCOS Madrid28040 Spain Dipartimento di Scienze Matematiche e Informatiche Scienze Fisiche e Scienze della Terra Università degli Studi di Messina MessinaI-98122 Italy INFN Sezione di Catania CataniaI-95123 Italy William & Mary WilliamsburgVA23185 United States Theory Center Thomas Jefferson National Accelerator Facility Newport NewsVA23606 United States Center for Exploration of Energy and Matter Indiana University BloomingtonIN47403 United States Department of Physics Indiana University BloomingtonIN47405 United States Guangdong-Hong Kong Joint Laboratory of Quantum Matter Southern Nuclear Science Computing Center South China Normal University Guangzhou510006 China Guangdong Provincial Key Laboratory of Nuclear Science Institute of Quantum Matter South China Normal University Guangzhou510006 China

Recent decades have seen a resurge of interest in hadron spectroscopy, driven by new, high-luminosity experiments which among other achievements have led to the discovery of dozens of new heavy-quark hadrons which do not fit well into the spectrum of states from the quark model, the so-called "XYZP" states. Although the existence of these states strongly suggest hadronic degrees of freedom beyond the naive quark model, their interpretation has been limited by our limited knowledge of the properties of these states, their masses, widths, and JPC quantum numbers. The existence of many of these states is also an open question, particularly for those which have only been observed by one experiment. Photoproduction has emerged as an attractive process to study hadron spectroscopy, due to the range of states accessible in new and planned experimental facilities, complimentary kinematics to other experiments where rescattering effects near thresholds are reduced, and advances in our theoretical understanding of these reactions. Historically, most photoproduction experiments have been at photon beam energies of a few GeV, particularly with a focus on light quark baryon spectroscopy. Previous measurements in ep collisions at HERA, however, have demonstrated the ability to study heavy quarkonia through photoproduction, particularly the well known vector cc¯ and b¯b states [1, 2, 3, 4]. The COMPASS collaboration has studied muonproduction of the J/ψπ+π−p final state finding an indication of a new state Xe(3872) [5] and also set limits on Zc photoproduction in the J/ψπ+n final state [6]. This white paper reviews the prospects for hadron spectroscopy from three major existing and proposed facilities: • GlueX started taking data in 2017 with a linearly polarized photon beam of up to 12 GeV in energy. The focus of the experiment is on the search for light quark hybrid mesons, and an active program of amplitude analysis is ongoing with preliminary results on the channels ηπ and ωπ

关键词： Germanium alloys